bis(3-pentyloctyl) 9-[(1-methylpiperidine-4-carbonyl)oxymethyl]heptadecanedioate

C51H97NO6 — CID 138584015

IUPACbis(3-pentyloctyl) 9-[(1-methylpiperidine-4-carbonyl)oxymethyl]heptadecanedioate
SMILESCCCCCC(CCCCC)CCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)COC(=O)C1CCN(C)CC1
InChIInChI=1S/C51H97NO6/c1-6-10-20-28-45(29-21-11-7-2)38-42-56-49(53)34-26-18-14-16-24-32-47(44-58-51(55)48-36-40-52(5)41-37-48)33-25-17-15-19-27-35-50(54)57-43-39-46(30-22-12-8-3)31-23-13-9-4/h45-48H,6-44H2,1-5H3
InChIKeyPCIDLPYRXBKJIO-UHFFFAOYSA-N
MW820.34 g/mol
LogP14.37
Rot. Bonds41

About bis(3-pentyloctyl) 9-[(1-methylpiperidine-4-carbonyl)oxymethyl]heptadecanedioate

bis(3-pentyloctyl) 9-[(1-methylpiperidine-4-carbonyl)oxymethyl]heptadecanedioate (PubChem CID 138584015) has the molecular formula C51H97NO6 and a molecular weight of 820.34 g/mol. Its IUPAC name is bis(3-pentyloctyl) 9-[(1-methylpiperidine-4-carbonyl)oxymethyl]heptadecanedioate.

Molecular Properties

Compound Namebis(3-pentyloctyl) 9-[(1-methylpiperidine-4-carbonyl)oxymethyl]heptadecanedioate
PubChem CID138584015
Molecular FormulaC51H97NO6
Molecular Weight820.34 g/mol
Exact Mass819.73
IUPAC Namebis(3-pentyloctyl) 9-[(1-methylpiperidine-4-carbonyl)oxymethyl]heptadecanedioate
SMILESCCCCCC(CCCCC)CCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)COC(=O)C1CCN(C)CC1
InChIInChI=1S/C51H97NO6/c1-6-10-20-28-45(29-21-11-7-2)38-42-56-49(53)34-26-18-14-16-24-32-47(44-58-51(55)48-36-40-52(5)41-37-48)33-25-17-15-19-27-35-50(54)57-43-39-46(30-22-12-8-3)31-23-13-9-4/h45-48H,6-44H2,1-5H3
InChIKeyPCIDLPYRXBKJIO-UHFFFAOYSA-N
XLogP14.37
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds41
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.34
LogP ≤ 514.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[9-oxo-9-(3-pentyloctoxy)nonyl]dodecyl 1-methylpiperidine-4-carboxylate
CID 138583996
(2-decyl-12-octoxy-12-oxododecyl) 1-methylpiperidine-4-carboxylate
CID 138599007
10-[(1-methylpiperidine-4-carbonyl)oxymethyl]icosanoic acid;2-(9-octoxy-9-oxononyl)dodecyl 1-methylpiperidine-4-carboxylate
CID 160930661
bis(8-pentyltridecyl) 5-[(1-methylpiperidine-4-carbonyl)oxymethyl]nonanedioate;5-[(1-methylpiperidine-4-carbonyl)oxymethyl]nonanedioic acid
CID 158503536
2-(9-methoxy-9-oxononyl)dodecyl 1-methylpiperidine-4-carboxylate
CID 147371942
(2-decyl-12-octyl-8-oxoicosyl) 1-methylpyrrolidine-3-carboxylate
CID 155264091
6-(2-methoxyethyl)undecane;(2-nonyl-11-oxoundecyl) 1-methylpiperidine-4-carboxylate
CID 145422057
3-pentyloctyl octadecanoate
CID 176884035
3-octyltridecyl hexanoate
CID 134363959
3-decyltridecyl octanoate
CID 177165156
bis(3-pentyloctyl) 8-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxypentadecanedioate
CID 171604196
3-[1-[2-decyl-11-(3-pentyloctoxy)dodec-11-enoxy]ethenyl]-1-methylpyrrolidine
CID 155264235

Frequently Asked Questions

What is the IUPAC name of bis(3-pentyloctyl) 9-[(1-methylpiperidine-4-carbonyl)oxymethyl]heptadecanedioate?
The IUPAC name of bis(3-pentyloctyl) 9-[(1-methylpiperidine-4-carbonyl)oxymethyl]heptadecanedioate (CID 138584015) is bis(3-pentyloctyl) 9-[(1-methylpiperidine-4-carbonyl)oxymethyl]heptadecanedioate.
What is the SMILES notation for bis(3-pentyloctyl) 9-[(1-methylpiperidine-4-carbonyl)oxymethyl]heptadecanedioate?
The canonical SMILES for bis(3-pentyloctyl) 9-[(1-methylpiperidine-4-carbonyl)oxymethyl]heptadecanedioate is CCCCCC(CCCCC)CCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)COC(=O)C1CCN(C)CC1.
What is the InChIKey of bis(3-pentyloctyl) 9-[(1-methylpiperidine-4-carbonyl)oxymethyl]heptadecanedioate?
The InChIKey is PCIDLPYRXBKJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H97NO6/c1-6-10-20-28-45(29-21-11-7-2)38-42-56-49(53)34-26-18-14-16-24-32-47(44-58-51(55)48-36-40-52(5)41-37-48)33-25-17-15-19-27-35-50(54)57-43-39-46(30-22-12-8-3)31-23-13-9-4/h45-48H,6-44H2,1-5H3.
What are the key properties of bis(3-pentyloctyl) 9-[(1-methylpiperidine-4-carbonyl)oxymethyl]heptadecanedioate?
bis(3-pentyloctyl) 9-[(1-methylpiperidine-4-carbonyl)oxymethyl]heptadecanedioate has a molecular weight of 820.34 g/mol, XLogP of 14.37, 41 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-pentyloctyl) 9-[(1-methylpiperidine-4-carbonyl)oxymethyl]heptadecanedioate is sourced from PubChem (CID 138584015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).